[2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C22H19Cl2N3O3 — CID 23962126

IUPAC[2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCN1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)c2C1
InChIInChI=1S/C22H19Cl2N3O3/c1-27-10-9-17-14(11-27)20(13-5-2-3-7-16(13)25-17)22(29)30-12-19(28)26-18-8-4-6-15(23)21(18)24/h2-8H,9-12H2,1H3,(H,26,28)
InChIKeyHUSKSNHRDGHXIX-UHFFFAOYSA-N
MW444.32 g/mol
LogP4.32
Rot. Bonds4

About [2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23962126) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23962126
Molecular FormulaC22H19Cl2N3O3
Molecular Weight444.32 g/mol
Exact Mass443.08
IUPAC Name[2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESCN1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)c2C1
InChIInChI=1S/C22H19Cl2N3O3/c1-27-10-9-17-14(11-27)20(13-5-2-3-7-16(13)25-17)22(29)30-12-19(28)26-18-8-4-6-15(23)21(18)24/h2-8H,9-12H2,1H3,(H,26,28)
InChIKeyHUSKSNHRDGHXIX-UHFFFAOYSA-N
XLogP4.32
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915561
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23991922
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23971488
[2-(2-chloroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771581
[2-(4-methoxyphenyl)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 2424741
[2-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25039796
[2-(2-fluoroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999332
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744542
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23887561
[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23859864
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 2387343
2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 933509

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23962126) is [2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CN1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)c2C1.
What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is HUSKSNHRDGHXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c1-27-10-9-17-14(11-27)20(13-5-2-3-7-16(13)25-17)22(29)30-12-19(28)26-18-8-4-6-15(23)21(18)24/h2-8H,9-12H2,1H3,(H,26,28).
What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 444.32 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23962126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).